@MOLECULE 72710624 114 121 1 SMALL USER_CHARGES @ATOM 1 P1 2.9481 -8.2489 -4.8243 P 1 noname 0.0227 2 O1 -0.9115 -8.8186 -1.2302 O.3 1 noname -0.3813 3 O2 3.2566 -12.0339 -8.4512 O.3 1 noname -0.3813 4 O3 -2.1901 -5.1794 -4.9417 O.3 1 noname -0.3926 5 O4 0.6512 -8.7534 -11.6839 O.3 1 noname -0.3926 6 O5 2.1862 -8.0126 -0.5286 O.2 1 noname -0.2776 7 O6 1.1890 -11.9872 -5.8196 O.2 1 noname -0.2776 8 O7 2.8134 -7.9362 -3.2682 O.3 1 noname -0.1478 9 O8 2.2840 -9.6668 -5.1197 O.3 1 noname -0.1478 10 O9 -2.9315 0.9194 -2.7096 O.2 1 noname -0.3012 11 O10 0.9441 -11.4430 -18.0395 O.2 1 noname -0.3012 12 O11 2.2143 -7.1118 -5.6575 O.3 1 noname -0.1632 13 O12 4.3792 -8.2638 -5.1477 O.2 1 noname -0.1946 14 C1 1.1346 -11.1158 -9.3911 C.3 1 noname 0.0091 15 C2 -0.9983 -6.4027 -1.7316 C.3 1 noname 0.0091 16 C3 0.9789 -12.3496 -10.3506 C.3 1 noname -0.0293 17 C4 -2.3023 -6.2921 -0.8285 C.3 1 noname -0.0293 18 C5 0.3054 -11.9731 -11.7199 C.3 1 noname -0.0315 19 C6 -3.1400 -5.0056 -1.1290 C.3 1 noname -0.0315 20 C7 1.3466 -11.0406 -12.4811 C.3 1 noname -0.0029 21 C8 -3.2523 -4.6818 -2.6913 C.3 1 noname -0.0029 22 C9 -0.2318 -7.5799 -1.0245 C.3 1 noname 0.1309 23 C10 1.8584 -11.8535 -8.1857 C.3 1 noname 0.1309 24 C11 1.9843 -10.0163 -10.1153 C.3 1 noname -0.0178 25 C12 -1.4639 -6.6161 -3.2073 C.3 1 noname -0.0178 26 C13 -2.9851 -3.1067 -2.7882 C.3 1 noname -0.0052 27 C14 1.0378 -10.9232 -14.0391 C.3 1 noname -0.0052 28 C15 1.6712 -9.7450 -11.6253 C.3 1 noname 0.0587 29 C16 -2.6320 -5.7267 -3.7096 C.3 1 noname 0.0587 30 C17 0.4641 -13.4901 -9.4418 C.3 1 noname -0.0463 31 C18 -1.7774 -6.5171 0.6208 C.3 1 noname -0.0463 32 C19 1.2617 -13.2828 -8.1386 C.3 1 noname -0.0160 33 C20 -0.4264 -7.2666 0.4853 C.3 1 noname -0.0160 34 C21 -4.5039 -4.5961 -0.4863 C.3 1 noname -0.0460 35 C22 -0.2385 -13.1952 -12.5146 C.3 1 noname -0.0460 36 C23 -0.2119 -10.3953 -9.0008 C.3 1 noname -0.0561 37 C24 0.0405 -5.2108 -1.8227 C.3 1 noname -0.0561 38 C25 0.7760 -12.2901 -14.6239 C.2 1 noname -0.0340 39 C26 -3.9576 -2.4173 -1.8724 C.2 1 noname -0.0340 40 C27 0.4503 -13.4789 -13.8561 C.3 1 noname -0.0307 41 C28 -4.8447 -3.0959 -0.8764 C.3 1 noname -0.0307 42 C29 2.2232 -10.2192 -14.8148 C.3 1 noname -0.0365 43 C30 -3.1707 -2.4847 -4.2207 C.3 1 noname -0.0365 44 C31 -1.5012 -2.7233 -2.4086 C.3 1 noname -0.0555 45 C32 -0.1962 -10.0134 -14.2975 C.3 1 noname -0.0555 46 C33 1.2699 -7.8973 -1.3709 C.2 1 noname 0.1751 47 C34 1.7456 -11.3366 -6.7304 C.2 1 noname 0.1751 48 C35 -3.1751 -0.9164 -4.3511 C.3 1 noname 0.0110 49 C36 2.5345 -10.7014 -16.2746 C.3 1 noname 0.0110 50 C37 0.9609 -12.5747 -15.9271 C.2 1 noname 0.0227 51 C38 -4.0720 -1.0671 -1.9673 C.2 1 noname 0.0227 52 C39 -3.3537 -0.2297 -2.9623 C.2 1 noname 0.0936 53 C40 1.4052 -11.5776 -16.8855 C.2 1 noname 0.0936 54 C41 2.3739 -9.9619 -6.5046 C.3 1 noname 0.1239 55 C42 1.4529 -8.0459 -2.8913 C.3 1 noname 0.1239 56 H1 -2.9784 -7.1403 -1.0274 H 1 noname 0.0312 57 H2 1.9740 -12.7298 -10.6374 H 1 noname 0.0312 58 H3 -0.6014 -11.3915 -11.5397 H 1 noname 0.0310 59 H4 -2.5164 -4.2901 -0.5870 H 1 noname 0.0310 60 H5 2.3027 -11.5817 -12.4766 H 1 noname 0.0341 61 H6 -4.3164 -4.7809 -3.0013 H 1 noname 0.0341 62 H7 3.0445 -10.2410 -9.9988 H 1 noname 0.0300 63 H8 1.8706 -9.0803 -9.5685 H 1 noname 0.0300 64 H9 -0.6106 -6.5074 -3.8768 H 1 noname 0.0300 65 H10 -1.8199 -7.6413 -3.3088 H 1 noname 0.0300 66 H11 -3.4137 -6.4394 -4.0144 H 1 noname 0.0603 67 H12 2.5738 -9.2793 -12.0242 H 1 noname 0.0603 68 H13 0.7289 -14.4520 -9.8807 H 1 noname 0.0271 69 H14 -0.5997 -13.3536 -9.2474 H 1 noname 0.0271 70 H15 -1.6113 -5.5527 1.1009 H 1 noname 0.0271 71 H16 -2.5183 -7.0961 1.1721 H 1 noname 0.0271 72 H17 0.3826 -6.6226 0.8300 H 1 noname 0.0301 73 H18 -0.3940 -8.1673 1.0984 H 1 noname 0.0301 74 H19 2.0699 -14.0124 -8.0872 H 1 noname 0.0301 75 H20 0.5819 -13.4136 -7.2967 H 1 noname 0.0301 76 H21 -4.4352 -4.6830 0.5981 H 1 noname 0.0273 77 H22 -5.2742 -5.2461 -0.9013 H 1 noname 0.0273 78 H23 -0.1934 -14.0856 -11.8875 H 1 noname 0.0273 79 H24 -1.2700 -12.9459 -12.7632 H 1 noname 0.0273 80 H25 0.0032 -9.5581 -8.3368 H 1 noname 0.0237 81 H26 -0.7017 -10.0274 -9.9024 H 1 noname 0.0237 82 H27 -0.8684 -11.1021 -8.4933 H 1 noname 0.0237 83 H28 0.8558 -5.4897 -2.4902 H 1 noname 0.0237 84 H29 0.4393 -4.9998 -0.8304 H 1 noname 0.0237 85 H30 -0.4587 -4.3227 -2.2101 H 1 noname 0.0237 86 H31 -4.9057 -2.4903 0.0278 H 1 noname 0.0313 87 H32 -5.8724 -3.0340 -1.2345 H 1 noname 0.0313 88 H33 1.3565 -14.0596 -13.6836 H 1 noname 0.0313 89 H34 -0.1439 -14.1587 -14.4667 H 1 noname 0.0313 90 H35 3.1312 -10.2698 -14.2140 H 1 noname 0.0280 91 H36 1.9391 -9.1680 -14.8642 H 1 noname 0.0280 92 H37 -2.4263 -2.9036 -4.8979 H 1 noname 0.0280 93 H38 -4.1718 -2.7895 -4.5258 H 1 noname 0.0280 94 H39 -0.3838 -9.9513 -15.3695 H 1 noname 0.0239 95 H40 -0.0007 -9.0157 -13.9045 H 1 noname 0.0239 96 H41 -1.0693 -10.4353 -13.7997 H 1 noname 0.0239 97 H42 -1.3725 -1.6440 -2.4904 H 1 noname 0.0239 98 H43 -0.8114 -3.2240 -3.0880 H 1 noname 0.0239 99 H44 -1.2953 -3.0372 -1.3853 H 1 noname 0.0239 100 H45 -0.4200 -9.5391 -0.7832 H 1 noname 0.2114 101 H46 3.6770 -12.4903 -7.6927 H 1 noname 0.2114 102 H47 -2.2389 -0.5866 -4.8017 H 1 noname 0.0350 103 H48 -3.9278 -0.5629 -5.0557 H 1 noname 0.0350 104 H49 3.4709 -11.2592 -16.2810 H 1 noname 0.0350 105 H50 2.7555 -9.8625 -16.9346 H 1 noname 0.0350 106 H51 0.9123 -7.9834 -11.1369 H 1 noname 0.2104 107 H52 -1.8242 -5.8938 -5.5040 H 1 noname 0.2104 108 H53 -4.6755 -0.6096 -1.3296 H 1 noname 0.0659 109 H54 0.7878 -13.4967 -16.2434 H 1 noname 0.0659 110 H55 3.4218 -9.9879 -6.8033 H 1 noname 0.0661 111 H56 1.9269 -9.1998 -7.1429 H 1 noname 0.0661 112 H57 0.8710 -7.2799 -3.4039 H 1 noname 0.0661 113 H58 1.0024 -8.9738 -3.2435 H 1 noname 0.0661 114 H59 2.6271 -6.2449 -5.4612 H 1 noname 0.2283 @BOND 1 1 8 1 2 1 9 1 3 1 12 1 4 1 13 2 5 22 2 1 6 2 100 1 7 23 3 1 8 3 101 1 9 29 4 1 10 4 107 1 11 28 5 1 12 5 106 1 13 6 46 2 14 7 47 2 15 8 55 1 16 9 54 1 17 10 52 2 18 11 53 2 19 12 114 1 20 14 16 1 21 14 23 1 22 14 24 1 23 14 36 1 24 15 17 1 25 15 22 1 26 15 25 1 27 15 37 1 28 16 18 1 29 16 30 1 30 16 57 1 31 17 19 1 32 17 31 1 33 17 56 1 34 18 20 1 35 18 35 1 36 18 58 1 37 19 21 1 38 19 34 1 39 19 59 1 40 20 27 1 41 20 28 1 42 20 60 1 43 21 26 1 44 21 29 1 45 21 61 1 46 22 33 1 47 22 46 1 48 23 32 1 49 23 47 1 50 24 28 1 51 24 62 1 52 24 63 1 53 25 29 1 54 25 64 1 55 25 65 1 56 26 39 1 57 26 43 1 58 26 44 1 59 27 38 1 60 27 42 1 61 27 45 1 62 28 67 1 63 29 66 1 64 30 32 1 65 30 68 1 66 30 69 1 67 31 33 1 68 31 70 1 69 31 71 1 70 32 74 1 71 32 75 1 72 33 72 1 73 33 73 1 74 34 41 1 75 34 76 1 76 34 77 1 77 35 40 1 78 35 78 1 79 35 79 1 80 36 80 1 81 36 81 1 82 36 82 1 83 37 83 1 84 37 84 1 85 37 85 1 86 38 40 1 87 38 50 2 88 39 41 1 89 39 51 2 90 40 88 1 91 40 89 1 92 41 86 1 93 41 87 1 94 42 49 1 95 42 90 1 96 42 91 1 97 43 48 1 98 43 92 1 99 43 93 1 100 44 97 1 101 44 98 1 102 44 99 1 103 45 94 1 104 45 95 1 105 45 96 1 106 46 55 1 107 47 54 1 108 48 52 1 109 48 102 1 110 48 103 1 111 49 53 1 112 49 104 1 113 49 105 1 114 50 53 1 115 50 109 1 116 51 52 1 117 51 108 1 118 54 110 1 119 54 111 1 120 55 112 1 121 55 113 1 @SUBSTRUCTURE 1 noname 1